4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile

C16H21NO2 — CID 23041541

IUPAC4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCC1CCOC(c2ccc(C#N)cc2)O1
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-15-10-11-18-16(19-15)14-8-6-13(12-17)7-9-14/h6-9,15-16H,2-5,10-11H2,1H3
InChIKeyCAJILIOAUOUVCX-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.94
Rot. Bonds5

About 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile

4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 23041541) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID23041541
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCC1CCOC(c2ccc(C#N)cc2)O1
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-15-10-11-18-16(19-15)14-8-6-13(12-17)7-9-14/h6-9,15-16H,2-5,10-11H2,1H3
InChIKeyCAJILIOAUOUVCX-UHFFFAOYSA-N
XLogP3.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
4-pentyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041374
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
2-fluoro-4-(4-heptyl-1,3-dioxan-2-yl)benzonitrile
CID 23041388
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
2-(4-butylphenyl)-4-propyl-1,3-dioxane
CID 23041362
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile (CID 23041541) is 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile is CCCCCC1CCOC(c2ccc(C#N)cc2)O1.
What is the InChIKey of 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is CAJILIOAUOUVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-4-5-15-10-11-18-16(19-15)14-8-6-13(12-17)7-9-14/h6-9,15-16H,2-5,10-11H2,1H3.
What are the key properties of 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile?
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 23041541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).